1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea

C29H32ClN5O2 — CID 164626584

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN5O2/c1-3-26-28(33-29(36)31-17-21-6-10-25(30)11-7-21)35-19-24(16-20(2)27(35)32-26)23-8-4-22(5-9-23)18-34-12-14-37-15-13-34/h4-11,16,19H,3,12-15,17-18H2,1-2H3,(H2,31,33,36)
InChIKeyZJBBXQJEZTWCRM-UHFFFAOYSA-N
MW518.06 g/mol
LogP5.68
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea

1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 164626584) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID164626584
Molecular FormulaC29H32ClN5O2
Molecular Weight518.06 g/mol
Exact Mass517.22
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN5O2/c1-3-26-28(33-29(36)31-17-21-6-10-25(30)11-7-21)35-19-24(16-20(2)27(35)32-26)23-8-4-22(5-9-23)18-34-12-14-37-15-13-34/h4-11,16,19H,3,12-15,17-18H2,1-2H3,(H2,31,33,36)
InChIKeyZJBBXQJEZTWCRM-UHFFFAOYSA-N
XLogP5.68
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea (CID 164626584) is 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea is CCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is ZJBBXQJEZTWCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c1-3-26-28(33-29(36)31-17-21-6-10-25(30)11-7-21)35-19-24(16-20(2)27(35)32-26)23-8-4-22(5-9-23)18-34-12-14-37-15-13-34/h4-11,16,19H,3,12-15,17-18H2,1-2H3,(H2,31,33,36).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea?
1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 518.06 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 164626584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).